Information card for entry 8000091

Structure parameters

• Formula: C38 H40 B2 Fe N6
• Calculated formula: C37.5 H34 B2 Fe N6.5
• Title of publication: Occurrence of the Spin-crossover Phenomenon of Assembled Complexes, Fe(NCX)2(bpa)2 (X = S, BH3; bpa = 1,2-Bis(4-pyridyl)ethane) by Enclathrating Organic Guest Molecule
• Authors of publication: Morita, Takaki; Nakashima, Satoru; Yamada, Koji; Inoue, Katsuya
• Journal of publication: Chemistry Letters
• Year of publication: 2006
• Journal volume: 35
• Journal issue: 9
• Pages of publication: 1042
• a: 10.587 ± 0.002 Å
• b: 20.026 ± 0.004 Å
• c: 20.227 ± 0.004 Å
• α: 60.323 ± 0.003°
• β: 89.99 ± 0.004°
• γ: 90.004 ± 0.004°
• Cell volume: 3725.9 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.3186
• Weighted residual factors for all reflections included in the refinement: 0.3428
• Goodness-of-fit parameter for all reflections included in the refinement: 2.282
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No